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Update comments in simple ensemble files
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Remove / change generic comments which are results of file copies.
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elcorto committed Mar 18, 2024
1 parent 6c48669 commit 983db81
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7 changes: 2 additions & 5 deletions mala/interfaces/ase_calculator_simple_ensemble.py
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"""ASE calculator for MALA predictions."""
"""ASE SimpleEnsemble calculator for MALA predictions."""

from ase.calculators.calculator import Calculator, all_changes
import numpy as np
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class MALASimpleEnsemble(MALA):
"""
Implements an ASE calculator based on MALA predictions.
With this, MD simulations can be performed.
Implements an ASE calculator based on SimpleEnsemble MALA predictions.
Parameters
----------
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"""
raise Exception("Saving currently not implemented for this class.")

3 changes: 1 addition & 2 deletions mala/network/simple_ensemble_predictor.py
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@@ -1,4 +1,3 @@
"""Tester class for testing a network."""
import glob
import os
from zipfile import ZipFile, ZIP_STORED
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class SimpleEnsemblePredictor(Predictor):
"""
A class for running predictions using a neural network.
A class for running predictions using a Simple Ensemble of neural networks.
It enables production-level inference.
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